Chemical ID: 4033624

CCOc1ccccc1NC(=S)NCc2ccc3c(c2)OCO3
Chemical ID:
4033624
Name [?]:
3-(benzo[1,3]dioxol-5-ylmethyl)-1-(2-ethoxyphenyl)-thiourea
SMILES [?]:
CCOc1ccccc1NC(=S)NCc2ccc3c(c2)OCO3
InChi [?]:
InChI=1/C17H18N2O3S/c1-2-20-14-6-4-3-5-13(14)19-17(23)18-10-12-7-8-15-16(9-12)22-11-21-15/h3-9H,2,10-11H2,1H3,(H2,18,19,23)
InChi Info:
AuxInfo=1/1/N:1,2,7,6,8,5,16,17,20,14,22,15,9,4,18,19,11,13,10,3,23,21,12/rA:23nCCOCCCCCCNCSNCCCCCCCOCO/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;d11;s11;s13;s14;s15;d16;s17;d18;d15s19;s19;s21;s18s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C17H18N2O3S
All Atoms:23
Heavy Atoms:23
Chiral Atoms:0
ZAP Information [?]
Total:9.4252
Area:540.735
Solvation:-4.09318
Coulombic:-49.4754
Bond Count [?]
All:25
Single:18
Double:7
Rotors:7
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:330.402
H-Bond Donors:2
H-Bond Acceptors:5
XLogP:3.5
LogP (Chemaxon):3.63

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue